USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -65:sc= 0.0411 USER MOD Single : A 6 LYS NZ :NH3+ -119:sc= -0.627 (180deg=-1.81) USER MOD Single : A 8 ASN : amide:sc= -2.25 K(o=-2.3,f=0) USER MOD Single : A 16 THR OG1 : rot 45:sc= 0.0653 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0317 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.299 0.019 0.034 1.00 0.00 N ATOM 2 CA SER A 1 2.077 0.031 -1.199 1.00 0.00 C ATOM 3 C SER A 1 2.399 -1.390 -1.652 1.00 0.00 C ATOM 4 O SER A 1 3.566 -1.768 -1.761 1.00 0.00 O ATOM 5 CB SER A 1 3.371 0.822 -1.003 1.00 0.00 C ATOM 6 OG SER A 1 4.016 1.061 -2.242 1.00 0.00 O ATOM 0 H1 SER A 1 1.092 0.996 0.323 1.00 0.00 H new ATOM 0 H3 SER A 1 1.843 -0.456 0.783 1.00 0.00 H new ATOM 0 HA SER A 1 1.479 0.513 -1.972 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.150 1.772 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.040 0.272 -0.341 1.00 0.00 H new ATOM 0 HG SER A 1 4.312 0.210 -2.626 1.00 0.00 H new ATOM 12 N TRP A 2 1.358 -2.171 -1.913 1.00 0.00 N ATOM 13 CA TRP A 2 1.529 -3.551 -2.354 1.00 0.00 C ATOM 14 C TRP A 2 2.575 -3.643 -3.459 1.00 0.00 C ATOM 15 O TRP A 2 2.617 -2.823 -4.377 1.00 0.00 O ATOM 16 CB TRP A 2 0.197 -4.120 -2.846 1.00 0.00 C ATOM 17 CG TRP A 2 0.302 -5.528 -3.348 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.059 -6.665 -2.683 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.804 -5.948 -4.622 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.187 -7.766 -3.466 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.716 -7.354 -4.661 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.317 -5.275 -5.733 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.124 -8.094 -5.767 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.722 -6.011 -6.830 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.623 -7.409 -6.841 1.00 0.00 C ATOM 0 H TRP A 2 0.386 -1.873 -1.827 1.00 0.00 H new ATOM 0 HA TRP A 2 1.874 -4.138 -1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.528 -4.085 -2.032 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.189 -3.485 -3.644 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.477 -6.694 -1.687 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.005 -8.734 -3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.396 -4.198 -5.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.049 -9.171 -5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.122 -5.500 -7.694 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.947 -7.956 -7.714 1.00 0.00 H new ATOM 36 N PRO A 3 3.440 -4.664 -3.373 1.00 0.00 N ATOM 37 CA PRO A 3 3.400 -5.646 -2.285 1.00 0.00 C ATOM 38 C PRO A 3 3.822 -5.048 -0.948 1.00 0.00 C ATOM 39 O PRO A 3 3.246 -5.364 0.094 1.00 0.00 O ATOM 40 CB PRO A 3 4.402 -6.713 -2.733 1.00 0.00 C ATOM 41 CG PRO A 3 5.342 -5.994 -3.637 1.00 0.00 C ATOM 42 CD PRO A 3 4.525 -4.939 -4.330 1.00 0.00 C ATOM 0 HA PRO A 3 2.393 -6.029 -2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.926 -7.147 -1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.903 -7.532 -3.251 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.160 -5.546 -3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.789 -6.678 -4.359 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.114 -4.046 -4.537 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.138 -5.294 -5.285 1.00 0.00 H new ATOM 50 N ILE A 4 4.829 -4.182 -0.984 1.00 0.00 N ATOM 51 CA ILE A 4 5.326 -3.538 0.226 1.00 0.00 C ATOM 52 C ILE A 4 4.177 -3.017 1.083 1.00 0.00 C ATOM 53 O ILE A 4 3.078 -2.770 0.585 1.00 0.00 O ATOM 54 CB ILE A 4 6.274 -2.371 -0.106 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.327 -2.815 -1.124 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.939 -1.851 1.160 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.044 -4.089 -0.735 1.00 0.00 C ATOM 0 H ILE A 4 5.317 -3.910 -1.838 1.00 0.00 H new ATOM 0 HA ILE A 4 5.877 -4.296 0.783 1.00 0.00 H new ATOM 0 HB ILE A 4 5.690 -1.562 -0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.847 -2.959 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.060 -2.018 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.606 -1.026 0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.175 -1.501 1.855 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.513 -2.653 1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.775 -4.344 -1.502 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.553 -3.944 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.321 -4.899 -0.640 1.00 0.00 H new ATOM 69 N CYS A 5 4.439 -2.849 2.375 1.00 0.00 N ATOM 70 CA CYS A 5 3.428 -2.356 3.303 1.00 0.00 C ATOM 71 C CYS A 5 3.895 -1.072 3.983 1.00 0.00 C ATOM 72 O CYS A 5 5.050 -0.959 4.396 1.00 0.00 O ATOM 73 CB CYS A 5 3.111 -3.419 4.356 1.00 0.00 C ATOM 74 SG CYS A 5 1.696 -4.485 3.934 1.00 0.00 S ATOM 0 H CYS A 5 5.343 -3.047 2.803 1.00 0.00 H new ATOM 0 HA CYS A 5 2.524 -2.137 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.992 -4.044 4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.909 -2.925 5.306 1.00 0.00 H new ATOM 79 N LYS A 6 2.989 -0.107 4.098 1.00 0.00 N ATOM 80 CA LYS A 6 3.306 1.169 4.730 1.00 0.00 C ATOM 81 C LYS A 6 2.094 1.724 5.471 1.00 0.00 C ATOM 82 O LYS A 6 0.975 1.696 4.959 1.00 0.00 O ATOM 83 CB LYS A 6 3.782 2.176 3.681 1.00 0.00 C ATOM 84 CG LYS A 6 5.281 2.144 3.443 1.00 0.00 C ATOM 85 CD LYS A 6 5.616 1.605 2.062 1.00 0.00 C ATOM 86 CE LYS A 6 7.037 1.959 1.654 1.00 0.00 C ATOM 87 NZ LYS A 6 8.045 1.325 2.549 1.00 0.00 N ATOM 0 H LYS A 6 2.029 -0.184 3.762 1.00 0.00 H new ATOM 0 HA LYS A 6 4.105 1.001 5.452 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.269 1.977 2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.494 3.179 3.996 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.689 3.149 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.757 1.524 4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.493 0.522 2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.915 2.011 1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.211 1.638 0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.162 3.042 1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.606 2.064 3.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.559 0.750 3.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.675 0.717 1.987 1.00 0.00 H new ATOM 101 N ARG A 7 2.325 2.230 6.678 1.00 0.00 N ATOM 102 CA ARG A 7 1.252 2.793 7.488 1.00 0.00 C ATOM 103 C ARG A 7 0.943 4.225 7.063 1.00 0.00 C ATOM 104 O ARG A 7 -0.126 4.506 6.522 1.00 0.00 O ATOM 105 CB ARG A 7 1.632 2.760 8.970 1.00 0.00 C ATOM 106 CG ARG A 7 0.568 3.343 9.885 1.00 0.00 C ATOM 107 CD ARG A 7 -0.212 2.250 10.600 1.00 0.00 C ATOM 108 NE ARG A 7 -1.098 2.793 11.626 1.00 0.00 N ATOM 109 CZ ARG A 7 -2.200 3.484 11.355 1.00 0.00 C ATOM 110 NH1 ARG A 7 -2.548 3.715 10.096 1.00 0.00 N ATOM 111 NH2 ARG A 7 -2.956 3.944 12.343 1.00 0.00 N ATOM 0 H ARG A 7 3.246 2.262 7.116 1.00 0.00 H new ATOM 0 HA ARG A 7 0.359 2.187 7.335 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.826 1.728 9.264 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.562 3.312 9.110 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.037 3.997 10.620 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.117 3.959 9.302 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.800 1.689 9.873 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.485 1.547 11.057 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.858 2.633 12.604 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.969 3.362 9.334 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.394 4.246 9.890 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.692 3.767 13.312 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.802 4.474 12.134 1.00 0.00 H new ATOM 125 N ASN A 8 1.886 5.128 7.313 1.00 0.00 N ATOM 126 CA ASN A 8 1.715 6.532 6.958 1.00 0.00 C ATOM 127 C ASN A 8 2.552 6.889 5.734 1.00 0.00 C ATOM 128 O ASN A 8 3.031 8.015 5.603 1.00 0.00 O ATOM 129 CB ASN A 8 2.103 7.429 8.135 1.00 0.00 C ATOM 130 CG ASN A 8 0.957 7.634 9.107 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.709 8.750 9.564 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.254 6.554 9.429 1.00 0.00 N ATOM 0 H ASN A 8 2.777 4.912 7.760 1.00 0.00 H new ATOM 0 HA ASN A 8 0.664 6.695 6.718 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.948 6.987 8.662 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.433 8.397 7.758 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.528 6.630 10.080 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.496 5.649 9.025 1.00 0.00 H new ATOM 139 N GLY A 9 2.724 5.922 4.838 1.00 0.00 N ATOM 140 CA GLY A 9 3.504 6.154 3.636 1.00 0.00 C ATOM 141 C GLY A 9 4.994 6.010 3.874 1.00 0.00 C ATOM 142 O GLY A 9 5.806 6.563 3.131 1.00 0.00 O ATOM 0 H GLY A 9 2.337 4.982 4.923 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.193 5.451 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.295 7.155 3.258 1.00 0.00 H new ATOM 146 N LEU A 10 5.356 5.267 4.914 1.00 0.00 N ATOM 147 CA LEU A 10 6.759 5.053 5.251 1.00 0.00 C ATOM 148 C LEU A 10 7.012 3.598 5.633 1.00 0.00 C ATOM 149 O LEU A 10 6.123 2.893 6.111 1.00 0.00 O ATOM 150 CB LEU A 10 7.175 5.974 6.399 1.00 0.00 C ATOM 151 CG LEU A 10 6.907 7.465 6.195 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.363 8.089 7.471 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.174 8.179 5.748 1.00 0.00 C ATOM 0 H LEU A 10 4.697 4.802 5.539 1.00 0.00 H new ATOM 0 HA LEU A 10 7.358 5.287 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.656 5.652 7.302 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.242 5.838 6.579 1.00 0.00 H new ATOM 0 HG LEU A 10 6.157 7.576 5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.178 9.151 7.307 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.431 7.597 7.748 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.090 7.967 8.274 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.964 9.239 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.946 8.059 6.508 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.521 7.750 4.808 1.00 0.00 H new ATOM 165 N PRO A 11 8.253 3.138 5.419 1.00 0.00 N ATOM 166 CA PRO A 11 8.653 1.763 5.737 1.00 0.00 C ATOM 167 C PRO A 11 8.712 1.509 7.239 1.00 0.00 C ATOM 168 O PRO A 11 9.792 1.423 7.823 1.00 0.00 O ATOM 169 CB PRO A 11 10.050 1.649 5.120 1.00 0.00 C ATOM 170 CG PRO A 11 10.563 3.047 5.083 1.00 0.00 C ATOM 171 CD PRO A 11 9.363 3.923 4.852 1.00 0.00 C ATOM 0 HA PRO A 11 7.941 1.032 5.353 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.696 1.006 5.718 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.007 1.216 4.120 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.060 3.305 6.018 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.297 3.172 4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.468 4.887 5.349 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.211 4.125 3.792 1.00 0.00 H new ATOM 179 N VAL A 12 7.543 1.390 7.861 1.00 0.00 N ATOM 180 CA VAL A 12 7.461 1.144 9.295 1.00 0.00 C ATOM 181 C VAL A 12 6.879 -0.235 9.584 1.00 0.00 C ATOM 182 O VAL A 12 7.159 -0.834 10.623 1.00 0.00 O ATOM 183 CB VAL A 12 6.600 2.210 10.000 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.129 3.605 9.703 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.144 2.082 9.578 1.00 0.00 C ATOM 0 H VAL A 12 6.639 1.460 7.393 1.00 0.00 H new ATOM 0 HA VAL A 12 8.478 1.195 9.683 1.00 0.00 H new ATOM 0 HB VAL A 12 6.659 2.047 11.076 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.509 4.345 10.209 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.156 3.688 10.059 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.102 3.783 8.628 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.550 2.842 10.085 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.064 2.219 8.500 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.773 1.093 9.846 1.00 0.00 H new ATOM 195 N CYS A 13 6.068 -0.735 8.658 1.00 0.00 N ATOM 196 CA CYS A 13 5.446 -2.045 8.811 1.00 0.00 C ATOM 197 C CYS A 13 6.463 -3.160 8.586 1.00 0.00 C ATOM 198 O CYS A 13 6.381 -4.223 9.200 1.00 0.00 O ATOM 199 CB CYS A 13 4.281 -2.197 7.832 1.00 0.00 C ATOM 200 SG CYS A 13 3.188 -0.742 7.744 1.00 0.00 S ATOM 0 H CYS A 13 5.826 -0.252 7.793 1.00 0.00 H new ATOM 0 HA CYS A 13 5.068 -2.123 9.830 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.680 -2.399 6.838 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.689 -3.066 8.120 1.00 0.00 H new ATOM 205 N GLY A 14 7.423 -2.908 7.701 1.00 0.00 N ATOM 206 CA GLY A 14 8.442 -3.900 7.410 1.00 0.00 C ATOM 207 C GLY A 14 7.853 -5.248 7.047 1.00 0.00 C ATOM 208 O GLY A 14 8.257 -6.275 7.591 1.00 0.00 O ATOM 0 H GLY A 14 7.513 -2.035 7.181 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.065 -3.546 6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.093 -4.013 8.277 1.00 0.00 H new ATOM 212 N GLU A 15 6.893 -5.245 6.128 1.00 0.00 N ATOM 213 CA GLU A 15 6.246 -6.478 5.696 1.00 0.00 C ATOM 214 C GLU A 15 5.788 -6.373 4.244 1.00 0.00 C ATOM 215 O GLU A 15 5.731 -5.282 3.675 1.00 0.00 O ATOM 216 CB GLU A 15 5.050 -6.795 6.597 1.00 0.00 C ATOM 217 CG GLU A 15 4.238 -5.571 6.984 1.00 0.00 C ATOM 218 CD GLU A 15 2.745 -5.838 6.988 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.276 -6.603 6.120 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.046 -5.281 7.861 1.00 0.00 O ATOM 0 H GLU A 15 6.546 -4.403 5.668 1.00 0.00 H new ATOM 0 HA GLU A 15 6.974 -7.286 5.772 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.400 -7.505 6.087 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.408 -7.284 7.503 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.546 -5.234 7.974 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.456 -4.760 6.289 1.00 0.00 H new ATOM 227 N THR A 16 5.464 -7.517 3.648 1.00 0.00 N ATOM 228 CA THR A 16 5.013 -7.555 2.262 1.00 0.00 C ATOM 229 C THR A 16 3.711 -8.335 2.129 1.00 0.00 C ATOM 230 O THR A 16 3.677 -9.548 2.340 1.00 0.00 O ATOM 231 CB THR A 16 6.075 -8.190 1.344 1.00 0.00 C ATOM 232 OG1 THR A 16 6.636 -9.348 1.971 1.00 0.00 O ATOM 233 CG2 THR A 16 7.180 -7.194 1.025 1.00 0.00 C ATOM 0 H THR A 16 5.506 -8.429 4.103 1.00 0.00 H new ATOM 0 HA THR A 16 4.847 -6.522 1.954 1.00 0.00 H new ATOM 0 HB THR A 16 5.590 -8.481 0.412 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.917 -9.894 2.353 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.918 -7.665 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.754 -6.327 0.521 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.661 -6.876 1.950 1.00 0.00 H new ATOM 241 N CYS A 17 2.639 -7.633 1.776 1.00 0.00 N ATOM 242 CA CYS A 17 1.333 -8.259 1.614 1.00 0.00 C ATOM 243 C CYS A 17 1.170 -8.821 0.204 1.00 0.00 C ATOM 244 O CYS A 17 1.522 -8.170 -0.781 1.00 0.00 O ATOM 245 CB CYS A 17 0.220 -7.250 1.904 1.00 0.00 C ATOM 246 SG CYS A 17 0.264 -5.770 0.842 1.00 0.00 S ATOM 0 H CYS A 17 2.650 -6.629 1.597 1.00 0.00 H new ATOM 0 HA CYS A 17 1.262 -9.082 2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.744 -7.743 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.289 -6.939 2.946 1.00 0.00 H new ATOM 251 N THR A 18 0.635 -10.034 0.115 1.00 0.00 N ATOM 252 CA THR A 18 0.426 -10.685 -1.173 1.00 0.00 C ATOM 253 C THR A 18 -1.041 -11.046 -1.375 1.00 0.00 C ATOM 254 O THR A 18 -1.371 -11.927 -2.170 1.00 0.00 O ATOM 255 CB THR A 18 1.280 -11.960 -1.303 1.00 0.00 C ATOM 256 OG1 THR A 18 1.339 -12.641 -0.044 1.00 0.00 O ATOM 257 CG2 THR A 18 2.688 -11.624 -1.769 1.00 0.00 C ATOM 0 H THR A 18 0.338 -10.586 0.920 1.00 0.00 H new ATOM 0 HA THR A 18 0.731 -9.973 -1.940 1.00 0.00 H new ATOM 0 HB THR A 18 0.814 -12.608 -2.045 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.882 -13.451 -0.136 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.272 -12.541 -1.853 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.642 -11.132 -2.741 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.161 -10.958 -1.047 1.00 0.00 H new ATOM 265 N LEU A 19 -1.919 -10.361 -0.650 1.00 0.00 N ATOM 266 CA LEU A 19 -3.353 -10.609 -0.751 1.00 0.00 C ATOM 267 C LEU A 19 -4.135 -9.299 -0.745 1.00 0.00 C ATOM 268 O LEU A 19 -5.342 -9.286 -0.510 1.00 0.00 O ATOM 269 CB LEU A 19 -3.819 -11.499 0.403 1.00 0.00 C ATOM 270 CG LEU A 19 -2.849 -11.638 1.577 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.679 -10.306 2.290 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.334 -12.706 2.546 1.00 0.00 C ATOM 0 H LEU A 19 -1.663 -9.630 0.014 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.542 -11.119 -1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.762 -11.105 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.025 -12.494 0.008 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.878 -11.944 1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.985 -10.425 3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.285 -9.567 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.645 -9.970 2.668 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.631 -12.791 3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.316 -12.430 2.930 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.402 -13.663 2.028 1.00 0.00 H new ATOM 284 N GLY A 20 -3.436 -8.198 -1.008 1.00 0.00 N ATOM 285 CA GLY A 20 -4.081 -6.899 -1.030 1.00 0.00 C ATOM 286 C GLY A 20 -4.448 -6.410 0.357 1.00 0.00 C ATOM 287 O GLY A 20 -5.510 -5.817 0.555 1.00 0.00 O ATOM 0 H GLY A 20 -2.435 -8.183 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.417 -6.175 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.981 -6.954 -1.642 1.00 0.00 H new ATOM 291 N THR A 21 -3.570 -6.660 1.323 1.00 0.00 N ATOM 292 CA THR A 21 -3.808 -6.244 2.700 1.00 0.00 C ATOM 293 C THR A 21 -2.641 -6.631 3.601 1.00 0.00 C ATOM 294 O THR A 21 -2.162 -7.765 3.562 1.00 0.00 O ATOM 295 CB THR A 21 -5.101 -6.866 3.259 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.248 -6.530 4.643 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.088 -8.378 3.097 1.00 0.00 C ATOM 0 H THR A 21 -2.687 -7.149 1.177 1.00 0.00 H new ATOM 0 HA THR A 21 -3.911 -5.159 2.689 1.00 0.00 H new ATOM 0 HB THR A 21 -5.944 -6.464 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.073 -6.928 4.990 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.011 -8.795 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.006 -8.630 2.040 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.237 -8.794 3.636 1.00 0.00 H new ATOM 305 N CYS A 22 -2.186 -5.682 4.412 1.00 0.00 N ATOM 306 CA CYS A 22 -1.074 -5.923 5.324 1.00 0.00 C ATOM 307 C CYS A 22 -1.461 -6.936 6.397 1.00 0.00 C ATOM 308 O CYS A 22 -2.629 -7.045 6.771 1.00 0.00 O ATOM 309 CB CYS A 22 -0.632 -4.613 5.980 1.00 0.00 C ATOM 310 SG CYS A 22 0.150 -3.434 4.832 1.00 0.00 S ATOM 0 H CYS A 22 -2.570 -4.738 4.456 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.244 -6.330 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.499 -4.137 6.437 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.068 -4.840 6.784 1.00 0.00 H new ATOM 315 N SER A 23 -0.472 -7.676 6.889 1.00 0.00 N ATOM 316 CA SER A 23 -0.709 -8.683 7.916 1.00 0.00 C ATOM 317 C SER A 23 -1.125 -8.030 9.231 1.00 0.00 C ATOM 318 O SER A 23 -1.920 -8.586 9.990 1.00 0.00 O ATOM 319 CB SER A 23 0.548 -9.530 8.129 1.00 0.00 C ATOM 320 OG SER A 23 0.244 -10.913 8.084 1.00 0.00 O ATOM 0 H SER A 23 0.501 -7.597 6.593 1.00 0.00 H new ATOM 0 HA SER A 23 -1.520 -9.328 7.578 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.285 -9.291 7.363 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.997 -9.284 9.091 1.00 0.00 H new ATOM 0 HG SER A 23 1.063 -11.433 8.221 1.00 0.00 H new ATOM 326 N THR A 24 -0.581 -6.846 9.495 1.00 0.00 N ATOM 327 CA THR A 24 -0.893 -6.117 10.717 1.00 0.00 C ATOM 328 C THR A 24 -2.210 -5.362 10.586 1.00 0.00 C ATOM 329 O THR A 24 -2.843 -5.378 9.530 1.00 0.00 O ATOM 330 CB THR A 24 0.224 -5.119 11.077 1.00 0.00 C ATOM 331 OG1 THR A 24 0.023 -4.615 12.402 1.00 0.00 O ATOM 332 CG2 THR A 24 0.256 -3.963 10.089 1.00 0.00 C ATOM 0 H THR A 24 0.078 -6.372 8.878 1.00 0.00 H new ATOM 0 HA THR A 24 -0.979 -6.857 11.513 1.00 0.00 H new ATOM 0 HB THR A 24 1.178 -5.644 11.029 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.738 -3.983 12.623 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.053 -3.272 10.364 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.439 -4.347 9.085 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.701 -3.441 10.109 1.00 0.00 H new ATOM 340 N GLN A 25 -2.618 -4.700 11.664 1.00 0.00 N ATOM 341 CA GLN A 25 -3.861 -3.938 11.668 1.00 0.00 C ATOM 342 C GLN A 25 -3.582 -2.441 11.753 1.00 0.00 C ATOM 343 O GLN A 25 -3.251 -1.921 12.818 1.00 0.00 O ATOM 344 CB GLN A 25 -4.746 -4.372 12.837 1.00 0.00 C ATOM 345 CG GLN A 25 -6.234 -4.283 12.540 1.00 0.00 C ATOM 346 CD GLN A 25 -7.091 -4.574 13.756 1.00 0.00 C ATOM 347 OE1 GLN A 25 -6.986 -3.898 14.780 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.946 -5.584 13.651 1.00 0.00 N ATOM 0 H GLN A 25 -2.106 -4.676 12.546 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.384 -4.138 10.733 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.499 -5.399 13.107 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.519 -3.751 13.704 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.467 -3.286 12.167 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.485 -4.987 11.747 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.000 -6.118 12.784 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.549 -5.826 14.438 1.00 0.00 H new ATOM 357 N GLY A 26 -3.718 -1.753 10.624 1.00 0.00 N ATOM 358 CA GLY A 26 -3.477 -0.322 10.593 1.00 0.00 C ATOM 359 C GLY A 26 -2.651 0.101 9.394 1.00 0.00 C ATOM 360 O GLY A 26 -2.811 1.208 8.880 1.00 0.00 O ATOM 0 H GLY A 26 -3.991 -2.161 9.730 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.432 0.204 10.576 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.964 -0.023 11.507 1.00 0.00 H new ATOM 364 N CYS A 27 -1.763 -0.782 8.949 1.00 0.00 N ATOM 365 CA CYS A 27 -0.906 -0.495 7.805 1.00 0.00 C ATOM 366 C CYS A 27 -1.697 -0.568 6.501 1.00 0.00 C ATOM 367 O CYS A 27 -2.766 -1.177 6.443 1.00 0.00 O ATOM 368 CB CYS A 27 0.266 -1.477 7.759 1.00 0.00 C ATOM 369 SG CYS A 27 1.613 -1.081 8.920 1.00 0.00 S ATOM 0 H CYS A 27 -1.618 -1.703 9.364 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.518 0.517 7.919 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.104 -2.479 7.977 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.668 -1.499 6.746 1.00 0.00 H new ATOM 374 N THR A 28 -1.163 0.056 5.456 1.00 0.00 N ATOM 375 CA THR A 28 -1.818 0.063 4.154 1.00 0.00 C ATOM 376 C THR A 28 -0.825 -0.240 3.038 1.00 0.00 C ATOM 377 O THR A 28 0.123 0.513 2.815 1.00 0.00 O ATOM 378 CB THR A 28 -2.492 1.419 3.871 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.407 2.259 5.027 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.951 1.227 3.484 1.00 0.00 C ATOM 0 H THR A 28 -0.279 0.563 5.486 1.00 0.00 H new ATOM 0 HA THR A 28 -2.581 -0.715 4.180 1.00 0.00 H new ATOM 0 HB THR A 28 -1.971 1.893 3.039 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.836 3.120 4.838 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.406 2.198 3.289 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.011 0.611 2.587 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.482 0.734 4.299 1.00 0.00 H new ATOM 388 N CYS A 29 -1.049 -1.347 2.338 1.00 0.00 N ATOM 389 CA CYS A 29 -0.174 -1.751 1.244 1.00 0.00 C ATOM 390 C CYS A 29 0.036 -0.601 0.263 1.00 0.00 C ATOM 391 O CYS A 29 -0.806 -0.345 -0.597 1.00 0.00 O ATOM 392 CB CYS A 29 -0.761 -2.959 0.512 1.00 0.00 C ATOM 393 SG CYS A 29 -1.013 -4.419 1.571 1.00 0.00 S ATOM 0 H CYS A 29 -1.830 -1.981 2.509 1.00 0.00 H new ATOM 0 HA CYS A 29 0.792 -2.026 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.716 -2.674 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.098 -3.230 -0.310 1.00 0.00 H new TER 398 CYS A 29